GENERAL INFO

Title: Dimethoate_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385027
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C8 1.822727
S1 P3 2.079309
S2 P3 1.920739
P3 O4 1.604144
P3 O5 1.597959
O4 C10 1.432622
O5 C11 1.437795
O6 C9 1.227691
N7 C12 1.444612
N7 H15 1.008262
N7 C9 1.331556
C8 H13 1.093525
C8 C9 1.517024
C8 H14 1.087575
C10 H16 1.091438
C10 H17 1.089936
C10 H18 1.087161
C11 H21 1.086324
C11 H20 1.090383
C11 H19 1.089248
C12 H23 1.086759
C12 H22 1.091625
C12 H24 1.090076

Solvation input

CPCM Dielectric -0.03689804Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12402707 Eh
Nuclear Repulsion 1168.76526657 Eh
Electronic Energy -2784.88929363 Eh
One Electron Energy -4551.05435248 Eh
Two Electron Energy 1766.16505884 Eh
Potential Energy -3228.08160992 Eh
Kinetic Energy 1611.95758285 Eh
Virial Ratio 2.00258471
Dispersion correction -0.011454828 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.07149 -3.76519 0.30630
y -6.25533 6.67637 0.42105
z -10.61430 9.39562 -1.21868
μ [Debye] 3.36851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12402707 Eh
Final Single Point Energy -1616.13548189
CPCM Dielectric -0.03689804 Eh
Nuclear Repulsion 1168.76526657 Eh
Dispersion correction -0.011454828 Eh

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